Structure database (LMSD)

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LM IDLMPR0103730002
Common Name(+)-Hirusten-12-oic acid
Systematic Name(+)-6,7-epoxy-5-hydroxy-4(15)-hirusten-12-oic acid
Synonyms-
Exact Mass
280.1311 (neutral)    Calculate m/z:
FormulaC15H20O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Hirsutane and rearranged hisutane sesquiterpenoids [PR010373]
PubChem CID42608187
InChIKeyLCFUOWBIHPHLEN-BLYYJXBTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/
h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1
SMILES[C@@]12(C)C(=C)[C@@H](O)[C@H]3O[C@@]13C[C@@]1([H])C[C@](C)(OC(=O)O)C[C@@]21[H]
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
257.29Topological Polar
Surface Area
79.29Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.09Molar
Refractivity
71.25